ID: ALA5288931

Max Phase: Preclinical

Molecular Formula: C25H28FN9O

Molecular Weight: 489.56

Representations

Canonical SMILES:  Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn(C5CCN(C)CC5)c4)nc3cc2F)cn1

Standard InChI:  InChI=1S/C25H28FN9O/c1-15-27-11-16(12-28-15)21-19(26)10-20-22(32-21)23(36-25(2)6-7-25)33-24(31-20)30-17-13-29-35(14-17)18-4-8-34(3)9-5-18/h10-14,18H,4-9H2,1-3H3,(H,30,31,33)

Standard InChI Key:  SZURKEABSBIIMJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 489.56

Molecular Weight (Monoisotopic): 489.2401

AlogP: 4.07

#Rotatable Bonds: 6

Polar Surface Area: 106.77

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa: 8.86

CX LogP: 2.35

CX LogD: 1.13

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -0.91

References

1. Degorce SL, Aagaard A, Anjum R, Cumming IA, Diène CR, Fallan C, Johnson T, Leuchowius KJ, Orton AL, Pearson S, Robb GR, Rosen A, Scarfe GB, Scott JS, Smith JM, Steward OR, Terstiege I, Tucker MJ, Turner P, Wilkinson SD, Wrigley GL, Xue Y..  (2020)  Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.,  28  (23.0): [PMID:33091850] [10.1016/j.bmc.2020.115815]

Source

Source(1):

• Scientific Literature